4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane

C13H27N3 — CID 160727287

IUPAC4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane
SMILESC.CN1CCCC(C#N)(NC(C)(C)C)CC1
InChIInChI=1S/C12H23N3.CH4/c1-11(2,3)14-12(10-13)6-5-8-15(4)9-7-12;/h14H,5-9H2,1-4H3;1H4
InChIKeyRTWLHOBDDYRMSX-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.39
Rot. Bonds1

About 4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane

4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane (PubChem CID 160727287) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane.

Molecular Properties

Compound Name4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane
PubChem CID160727287
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane
SMILESC.CN1CCCC(C#N)(NC(C)(C)C)CC1
InChIInChI=1S/C12H23N3.CH4/c1-11(2,3)14-12(10-13)6-5-8-15(4)9-7-12;/h14H,5-9H2,1-4H3;1H4
InChIKeyRTWLHOBDDYRMSX-UHFFFAOYSA-N
XLogP2.39
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
CID 65075262
1-Propan-2-yl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
CID 65075947
1-Ethyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
CID 65075996
1-Propyl-4-(2,2,2-trifluoroethylamino)azepane-4-carbonitrile
CID 65075997
4-(Tert-butylamino)-1,2,2-trimethylpiperidine-4-carbonitrile
CID 22972934
3-(Tert-butylamino)-1-methylazepane-3-carbonitrile
CID 22972975
4-(Tert-butylamino)-1-methylazepane-4-carbonitrile
CID 22972978
1-Methyl-4-(methylamino)azepane-4-carbonitrile
CID 65074999
4-Amino-1-propylazepane-4-carbonitrile
CID 65075883
3-Amino-1-propylazepane-3-carbonitrile
CID 69749050
1,4-Dimethylazepan-4-amine
CID 83479175
N,1,4-trimethylazepan-4-amine
CID 83479922

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane?
The IUPAC name of 4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane (CID 160727287) is 4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane.
What is the SMILES notation for 4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane?
The canonical SMILES for 4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane is C.CN1CCCC(C#N)(NC(C)(C)C)CC1.
What is the InChIKey of 4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane?
The InChIKey is RTWLHOBDDYRMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3.CH4/c1-11(2,3)14-12(10-13)6-5-8-15(4)9-7-12;/h14H,5-9H2,1-4H3;1H4.
What are the key properties of 4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane?
4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane has a molecular weight of 225.38 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-1-methylazepane-4-carbonitrile;methane is sourced from PubChem (CID 160727287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).